563 citations · 1.2k across the 12 of their papers we have counts for
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physics.chem-ph2016★ 263 cited
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh +4
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) met…
physics.chem-ph2016★ 79 cited
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
Sebastian Wouters, Veronique Van Speybroeck, Dimitri Van Neck
We have implemented internally contracted complete active space second order perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as active space solve…